tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

C34H37Cl2F2N3O6 — CID 23778144

About tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23778144) has the molecular formula C34H37Cl2F2N3O6 and a molecular weight of 692.59 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23778144
• Molecular Formula: C34H37Cl2F2N3O6
• Molecular Weight: 692.59 g/mol
• Exact Mass: 691.20
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H37Cl2F2N3O6/c1-33(2,3)47-29(43)11-13-34(32(44)41-39-14-12-21-17-24(37)20-25(38)18-21)30(27-10-7-23(35)19-28(27)36)46-31(40-34)22-5-8-26(9-6-22)45-16-4-15-42/h5-10,17-20,30,39,42H,4,11-16H2,1-3H3,(H,41,44)/t30-,34-/m0/s1
• InChIKey: WVZSQEHOAQXRPL-NHZFLZHXSA-N
• XLogP: 6.28
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.59
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23778144) is tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is WVZSQEHOAQXRPL-NHZFLZHXSA-N. The full InChI is InChI=1S/C34H37Cl2F2N3O6/c1-33(2,3)47-29(43)11-13-34(32(44)41-39-14-12-21-17-24(37)20-25(38)18-21)30(27-10-7-23(35)19-28(27)36)46-31(40-34)22-5-8-26(9-6-22)45-16-4-15-42/h5-10,17-20,30,39,42H,4,11-16H2,1-3H3,(H,41,44)/t30-,34-/m0/s1.

What are the key properties of tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 692.59 g/mol, XLogP of 6.28, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-4-[[2-(3,5-difluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23778144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).